Materials Data on Na3NiF6 by Materials Project

Abstract

Na3NiF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.74 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Na–F bond distances ranging from 2.24–2.33 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Ni–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Ni3+ atom.